(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone

C28H26F2N2O2S — CID 153334496

IUPAC(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESO=C(c1ccc(F)cc1)c1sc2ccccc2c1Oc1ccc(NC2CCN(CCCF)C2)cc1
InChIInChI=1S/C28H26F2N2O2S/c29-15-3-16-32-17-14-22(18-32)31-21-10-12-23(13-11-21)34-27-24-4-1-2-5-25(24)35-28(27)26(33)19-6-8-20(30)9-7-19/h1-2,4-13,22,31H,3,14-18H2
InChIKeyLGPFMWBAQCDSQL-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.91
Rot. Bonds9

About (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone

(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone (PubChem CID 153334496) has the molecular formula C28H26F2N2O2S and a molecular weight of 492.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
PubChem CID153334496
Molecular FormulaC28H26F2N2O2S
Molecular Weight492.59 g/mol
Exact Mass492.17
IUPAC Name(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
SMILESO=C(c1ccc(F)cc1)c1sc2ccccc2c1Oc1ccc(NC2CCN(CCCF)C2)cc1
InChIInChI=1S/C28H26F2N2O2S/c29-15-3-16-32-17-14-22(18-32)31-21-10-12-23(13-11-21)34-27-24-4-1-2-5-25(24)35-28(27)26(33)19-6-8-20(30)9-7-19/h1-2,4-13,22,31H,3,14-18H2
InChIKeyLGPFMWBAQCDSQL-UHFFFAOYSA-N
XLogP6.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone (CID 153334496) is (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone is O=C(c1ccc(F)cc1)c1sc2ccccc2c1Oc1ccc(NC2CCN(CCCF)C2)cc1.
What is the InChIKey of (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone?
The InChIKey is LGPFMWBAQCDSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O2S/c29-15-3-16-32-17-14-22(18-32)31-21-10-12-23(13-11-21)34-27-24-4-1-2-5-25(24)35-28(27)26(33)19-6-8-20(30)9-7-19/h1-2,4-13,22,31H,3,14-18H2.
What are the key properties of (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone?
(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone has a molecular weight of 492.59 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 153334496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).